[Pw_forum] Does anybody have the same problem for the relax calculation about the atom force

[Paolo Giannozzi]

文沈 wrote:

> Dear all can anybody tell me why my relax calculation doesn't provide 
> the force output correctly?

it is not that simple to provide the answer you keep requiring.
Your job is not small and running it requires a nonnegligible
amount of computer and human time. You didn't specify the
conditions under which you observe this problem: which version
of the code, hoe compiled, how executed, and most inmportant:
if it is reproducible on other machines or with another compiler;
if it is triggered by some specific option(s) or execution mode.
With the right piece of information, problems can be localized
and fixed in less then no time. Without, it is not fun to invest
hours just to discover that the problem is irreproducibile (i.e.
nonexistent for scientists)

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy